2-[3H-benzimidazol-5-yl-[3-(1,3-thiazol-2-yl)phenyl]methyl]isoindole-1,3-dione

C25H16N4O2S — CID 67484139

IUPAC2-[3H-benzimidazol-5-yl-[3-(1,3-thiazol-2-yl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C(c1cccc(-c2nccs2)c1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C25H16N4O2S/c30-24-18-6-1-2-7-19(18)25(31)29(24)22(16-8-9-20-21(13-16)28-14-27-20)15-4-3-5-17(12-15)23-26-10-11-32-23/h1-14,22H,(H,27,28)
InChIKeyPMLWUAOJCTXRGA-UHFFFAOYSA-N
MW436.50 g/mol
LogP5.07
Rot. Bonds4

About 2-[3H-benzimidazol-5-yl-[3-(1,3-thiazol-2-yl)phenyl]methyl]isoindole-1,3-dione

2-[3H-benzimidazol-5-yl-[3-(1,3-thiazol-2-yl)phenyl]methyl]isoindole-1,3-dione (PubChem CID 67484139) has the molecular formula C25H16N4O2S and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-[3H-benzimidazol-5-yl-[3-(1,3-thiazol-2-yl)phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3H-benzimidazol-5-yl-[3-(1,3-thiazol-2-yl)phenyl]methyl]isoindole-1,3-dione
PubChem CID67484139
Molecular FormulaC25H16N4O2S
Molecular Weight436.50 g/mol
Exact Mass436.10
IUPAC Name2-[3H-benzimidazol-5-yl-[3-(1,3-thiazol-2-yl)phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C(c1cccc(-c2nccs2)c1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C25H16N4O2S/c30-24-18-6-1-2-7-19(18)25(31)29(24)22(16-8-9-20-21(13-16)28-14-27-20)15-4-3-5-17(12-15)23-26-10-11-32-23/h1-14,22H,(H,27,28)
InChIKeyPMLWUAOJCTXRGA-UHFFFAOYSA-N
XLogP5.07
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3H-benzimidazol-5-yl-[3-(1,3-thiazol-2-yl)phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[3H-benzimidazol-5-yl-[3-(1,3-thiazol-2-yl)phenyl]methyl]isoindole-1,3-dione (CID 67484139) is 2-[3H-benzimidazol-5-yl-[3-(1,3-thiazol-2-yl)phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3H-benzimidazol-5-yl-[3-(1,3-thiazol-2-yl)phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3H-benzimidazol-5-yl-[3-(1,3-thiazol-2-yl)phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C(c1cccc(-c2nccs2)c1)c1ccc2nc[nH]c2c1.
What is the InChIKey of 2-[3H-benzimidazol-5-yl-[3-(1,3-thiazol-2-yl)phenyl]methyl]isoindole-1,3-dione?
The InChIKey is PMLWUAOJCTXRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O2S/c30-24-18-6-1-2-7-19(18)25(31)29(24)22(16-8-9-20-21(13-16)28-14-27-20)15-4-3-5-17(12-15)23-26-10-11-32-23/h1-14,22H,(H,27,28).
What are the key properties of 2-[3H-benzimidazol-5-yl-[3-(1,3-thiazol-2-yl)phenyl]methyl]isoindole-1,3-dione?
2-[3H-benzimidazol-5-yl-[3-(1,3-thiazol-2-yl)phenyl]methyl]isoindole-1,3-dione has a molecular weight of 436.50 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3H-benzimidazol-5-yl-[3-(1,3-thiazol-2-yl)phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 67484139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).